tert-butyl (2S)-2-[[4-[(2-methyl-4-oxidanylidene-1,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynyl-amino]phenyl]carbonylamino]-5-[[(1R)-4-[(2-methylpropan-2-yl)oxy]-4-oxidanylidene-1-(2H-1,2,3,4-tetrazol-5-yl)butyl]amino]-5-oxidanylidene-pentanoate

Systemtic Name: tert-butyl (2S)-2-[[4-[(2-methyl-4-oxidanylidene-1,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynyl-amino]phenyl]carbonylamino]-5-[[(1R)-4-[(2-methylpropan-2-yl)oxy]-4-oxidanylidene-1-(2H-1,2,3,4-tetrazol-5-yl)butyl]amino]-5-oxidanylidene-pentanoate Openeye Name: tert-butyl (2S)-5-[[(1R)-4-tert-butoxy-4-oxo-1-(2H-tetrazol-5-yl)butyl]amino]-2-[[4-[(2-methyl-4-oxo-1,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynyl-amino]benzoyl]amino]-5-oxo-pentanoate CAS Name: (2S)-2-[[[4-[(2-methyl-4-oxo-1,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]phenyl]-oxomethyl]amino]-5-[[(1R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(2H-tetrazol-5-yl)butyl]amino]-5-oxopentanoic acid tert-butyl ester IUPAC Name: tert-butyl (2S)-2-[[4-[(2-methyl-4-oxo-1,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-prop-2-ynylamino]benzoyl]amino]-5-[[(1R)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-1-(2H-tetrazol-5-yl)butyl]amino]-5-oxopentanoate Traditional Name: (2S)-5-[[(1R)-4-tert-butoxy-4-keto-1-(2H-tetrazol-5-yl)butyl]amino]-5-keto-2-[[4-[(4-keto-2-methyl-1,6,7,8-tetrahydrocyclopenta[g]quinazolin-6-yl)-propargyl-amino]benzoyl]amino]valeric acid tert-butyl ester Formula: C40H49N9O7 MolecularWeight: 767.87316

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=O)C2=CC3=C(CCC3N(CC#C)C4=CC=C(C=C4)C(=O)NC(CCC(=O)NC(CCC(=O)OC(C)(C)C)C5=NNN=N5)C(=O)OC(C)(C)C)C=C2N1

Isomeric SMILES

CC1=NC(=O)C2=CC3=C(CCC3N(CC#C)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)OC(C)(C)C)C5=NNN=N5)C(=O)OC(C)(C)C)C=C2N1

InChI

InChI=1S/C40H49N9O7/c1-9-20-49(32-17-12-25-21-31-28(22-27(25)32)37(53)42-23(2)41-31)26-13-10-24(11-14-26)36(52)44-30(38(54)56-40(6,7)8)15-18-33(50)43-29(35-45-47-48-46-35)16-19-34(51)55-39(3,4)5/h1,10-11,13-14,21-22,29-30,32H,12,15-20H2,2-8H3,(H,43,50)(H,44,52)(H,41,42,53)(H,45,46,47,48)/t29-,30+,32?/m1/s1